(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H20F3NO3 — CID 122045551

IUPAC(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(OCC3CC3)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)15-9-21(8-14(15)16(22)23)7-11-3-5-13(6-4-11)24-10-12-1-2-12/h3-6,12,14-15H,1-2,7-10H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyGNFDMVVWUKZFOE-HUUCEWRRSA-N
MW343.35 g/mol
LogP3.17
Rot. Bonds6

About (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045551) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045551
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(OCC3CC3)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)15-9-21(8-14(15)16(22)23)7-11-3-5-13(6-4-11)24-10-12-1-2-12/h3-6,12,14-15H,1-2,7-10H2,(H,22,23)/t14-,15-/m1/s1
InChIKeyGNFDMVVWUKZFOE-HUUCEWRRSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
1-[[4-(cyclobutylmethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930778
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
1-[[4-(3-bicyclo[3.2.1]octanylmethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930954
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909131
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
(3R)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120833880
(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045477
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045551) is (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc(OCC3CC3)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GNFDMVVWUKZFOE-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)15-9-21(8-14(15)16(22)23)7-11-3-5-13(6-4-11)24-10-12-1-2-12/h3-6,12,14-15H,1-2,7-10H2,(H,22,23)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).